CAS 490-91-5|Thymoquinone

Introduction：Basic information about CAS 490-91-5|Thymoquinone, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Thymoquinone BiologicalActivity
3. Chemical & Physical Properties
4. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
MUTATION DATA
5. Safety Information
6. Customs
7. Articles56
8. Synonyms

Common Name	Thymoquinone
CAS Number	490-91-5	Molecular Weight	164.201
Density	1.1±0.1 g/cm3	Boiling Point	232.0±15.0 °C at 760 mmHg
Molecular Formula	C₁₀H₁₂O₂	Melting Point	167 ºC
MSDS	ChineseUSA	Flash Point	103.9±0.0 °C
Symbol	GHS07	Signal Word	Warning

Names

Name	2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Synonym	More Synonyms

Thymoquinone BiologicalActivity

Description	Thymoquinone is a nature product isolated from N. sativa. Thymoquinone possess antioxidant, anti-inflammatory, anti-cancer, antitumor activities and hepatoprotective properties[1].
Related Catalog	Signaling Pathways >>Others >>OthersResearch Areas >>Inflammation/Immunology
References	[1]. Khader M, et al. Thymoquinone: an emerging natural drug with a wide range of medical applications. Iran J Basic Med Sci. 2014 Dec;17(12):950-7.

Chemical & Physical Properties

Density	1.1±0.1 g/cm3
Boiling Point	232.0±15.0 °C at 760 mmHg
Melting Point	167 ºC
Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.201
Flash Point	103.9±0.0 °C
Exact Mass	164.083725
PSA	34.14000
LogP	2.33
Vapour Pressure	0.1±0.5 mmHg at 25°C
Index of Refraction	1.505
InChIKey	KEQHJBNSCLWCAE-UHFFFAOYSA-N
SMILES	CC1=CC(=O)C(C(C)C)=CC1=O
Storage condition	2~8°C
Water Solubility	Very slightly soluble (0.82 g/L) (25 ºC)

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: GU5330000

CHEMICAL NAME :: 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-

CAS REGISTRY NUMBER :: 490-91-5

BEILSTEIN REFERENCE NO. :: 1939047

LAST UPDATED :: 199701

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C10-H12-O2

MOLECULAR WEIGHT :: 164.22

WISWESSER LINE NOTATION :: L6V DVJ B1 EY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 10 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :: Mutation in microorganisms

TEST SYSTEM :: Bacteria - Salmonella typhimurium

DOSE/DURATION :: 20 nmol/plate

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 347,37,1995

Safety Information

Symbol	GHS07
Signal Word	Warning
Hazard Statements	H302-H315-H319-H335
Precautionary Statements	P261-P305 + P351 + P338
Personal Protective Equipment	dust mask type N95 (US);Eyeshields;Gloves
Hazard Codes	Xn: Harmful;
Risk Phrases	R22
Safety Phrases	S26-S36
RIDADR	NONH for all modes of transport
WGK Germany	3
RTECS	GU5330000
HS Code	2914690090

Customs

HS Code	2914690090
Summary	2914690090 other quinones。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

Articles56

Thymoquinone Pretreatment Overcomes the Insensitivity and Potentiates the Antitumor Effect of Gemcitabine Through Abrogation of Notch1, PI3K/Akt/mTOR Regulated Signaling Pathways in Pancreatic Cancer.

Dig. Dis. Sci. 60 , 1067-80, (2015)

The gemcitabine-insensitivity remains the main challenge for pancreatic cancer treatment. Thymoquinone, the predominant bioactive ingredient of Nigella sativa, has been shown to possess promising anti...

Thymoquinone restores radiation-induced TGF-β expression and abrogates EMT in chemoradiotherapy of breast cancer cells.

J. Cell Physiol. 230(3) , 620-9, (2015)

Radiotherapy remains a prime approach to adjuvant therapies in patients with early and advanced breast cancer. In spite of therapeutic success, metastatic progression in patients undergoing therapy, l...

Evaluation of Antioxidant and Antibacterial Potentials of Nigella sativa L. Suspension Cultures under Elicitation.

Biomed Res. Int. 2015 , 708691, (2015)

Nigella sativa L. (family Ranunculaceae) is an annual herb of immense medicinal properties because of its major active components (i.e., thymoquinone (TQ), thymohydroquinone (THQ), and thymol (THY)). ...

Synonyms

5-Isopropyl-2-methyl-1,4-benzoquinone

2-isopropyl-5-methyl-para-benzoquinone

2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

2,5-Cyclohexadiene-1,4-dione, 2-methyl-5- (1-methylethyl)-

MFCD00001602

p-Cymene-2,5-dione

Thymoquinone

2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione

Thymoquinon

2-Isopropyl-5-methyl-1,4-benzoquinone

2-isopropyl-5-methylbenzo-1,4-quinone

2-Isopropyl-5-methylbenzoquinone

2-Methyl-5-iso-propylbenzoquinone

2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-

2-isopropyl-5-methyl-p-benzoquinone

2-methyl-5-isopropyl-1,4-benzoquinone

p-Mentha-3,6-diene-2,5-dione

EINECS 207-721-1

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